MMsINC Database Search


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MMsINC code: MMs02817904

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

Oc1c2[nH]c(cc2c2c(n(cc2)Cc2ccccc2)c1)C(OCC)=O

InChI:

InChI=1/C20H18N2O3/c1-2-25-20(24)16-10-15-14-8-9-22(12-13-6-4-3-5-7-13)17(14)11-18(23)19(15)21-16/h3-11,21,23H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3887 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.1265	SlogP: 4.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0624155	Sterimol/B1: 3.57911	Sterimol/B2: 3.69941	Sterimol/B3: 4.16158
Sterimol/B4: 6.1116	Sterimol/L: 18.3415

Surface and Volume Properties
Accessible surface: 600.258	Positive charged surface: 356.201	Negative charged surface: 232.408	Volume: 322
Hydrophobic surface: 437.702	Hydrophilic surface: 162.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.